CAS 1334513-02-8

1 2D Structure

CAS 1334513-02-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30-/m0/s1

2.1.3 InChI Key

MIILDBHEJQLACD-ZJPIPACBSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F

2.1.5 Isomeric SMILES

C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1334513-02-8

2. Propan-2-yl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

3. Schembl2510990

4. Amy4182

5. N-((s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-l-alanine 1-methylethyl Ester

6. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine1-methylethylester

7. Dtxsid301019342

8. Cs-b0630

9. Isopropyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate

10. Zinc95080021

11. Akos025286071

12. Propan-2-yl (2s)-2-{[(s)-

13. Pb11574

14. Pb35955

15. Hy-59121

16. Pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

17. Propan-2-yl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-

18. Isopropyl N-[(s)-(pentafluorophenoxy)(phenoxy)phosphoryl]-l-alaninate

19. (s)-isopropyl 2-(((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-amino)propanoate

20. L-alanine, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphinyl]-, 1-methylethyl Ester

2.3 Create Date

2011-11-07

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₇F₅NO₅P
Molecular Weight	453.3 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	453.07645045 g/mol
Monoisotopic Mass	453.07645045 g/mol
Topological Polar Surface Area	73.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	608
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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